PC-Compounds ::= {
{
id {
id cid 49792108
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
element {
cl,
s,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
22,
10,
19,
14,
27,
8,
13,
30,
11,
17,
31,
11,
13,
12,
13,
9,
28,
29,
14,
15,
11,
12,
16,
18,
20,
32,
19,
33,
22,
23,
21,
34,
35,
21,
36,
37,
24,
25,
38,
26,
39,
26,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 81424, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 8726, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 8335, 10, -3 },
{ 14631, 10, -4 },
{ 9346, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -1, 10, 0 },
{ -8047, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 8047, 10, -4 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 381, 10, -2 },
{ 13941, 10, -4 },
{ 219, 10, -2 },
{ -0, 10, 0 },
{ 462, 10, -2 },
{ 381, 10, -2 },
{ -381, 10, -2 },
{ -219, 10, -2 },
{ -462, 10, -2 },
{ -381, 10, -2 },
{ 10369, 10, -4 },
{ 19, 10, -2 },
{ -369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
7,
9,
9,
10,
10,
12,
14,
15,
16,
17,
17,
18,
20,
22,
23,
24,
25
},
aid2 {
10,
19,
11,
13,
12,
13,
14,
15,
11,
12,
16,
18,
20,
19,
22,
23,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 473, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BA0004400000000000000000000000001200000003C60
8000000000005801FC00001E06100000000C0EC5DE26B3F7B6C81408A4032662640083A8A9212F
B04998BC3E6E988C2EE2E5FBDBC4342C6ED013E8E82790C0200E00000000000800100000000000
100020000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N4-(2-chlorophenyl)-N2-[(2-methoxyphenyl)methyl]thieno[3,2
-d]pyrimidine-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N4-(2-chlorophenyl)-N2-[(2-methoxyphenyl)methyl]thieno[3,2
-d]pyrimidine-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-N-(2-chlorophenyl)-2-N-[(2-methoxyphenyl)m
ethyl]thieno[3,2-d]pyrimidine-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-N-(2-chlorophenyl)-2-N-[(2-methoxyphenyl)methyl]thieno[3
,2-d]pyrimidine-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N4-(2-chlorophenyl)-N2-[(2-methoxyphenyl)methyl]thieno[3,2
-d]pyrimidine-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(2-chloroanilino)thieno[3,2-d]pyrimidin-2-yl]-o-anisyl-
amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17ClN4OS/c1-26-17-9-5-2-6-13(17)12-22-20-24-1
6-10-11-27-18(16)19(25-20)23-15-8-4-3-7-14(15)21/h2-11H,12H2,1H3,(H2,22,23,24,
25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FMDXAQXDRORWOF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.0811600"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17ClN4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)SC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)SC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 873, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.0811600"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}